CID 3064976

106101-35-3

Structural Information

Molecular Formula
C14H19N3O
SMILES
CC1=CC(=C(C(=[N+]1[O-])C)C#N)N2CCCCCC2
InChI
InChI=1S/C14H19N3O/c1-11-9-14(13(10-15)12(2)17(11)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKey
GZMIDKKFNLGZJS-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.15282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16010 157.5
[M+Na]+ 268.14204 164.3
[M-H]- 244.14554 159.9
[M+NH4]+ 263.18664 168.9
[M+K]+ 284.11598 159.9
[M+H-H2O]+ 228.15008 146.9
[M+HCOO]- 290.15102 170.5
[M+CH3COO]- 304.16667 199.1
[M+Na-2H]- 266.12749 160.3
[M]+ 245.15227 145.4
[M]- 245.15337 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.